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Results for “Density matrix methods”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Excitation rate coefficients and line ratios for the optical and ultraviolet transitions in S II

New calculations are reported for electron excitation collision strengths, rate coefficients, transition probabilities, and line ratios for the astrophysically important optical and UV lines in S II. The collision strengths are calculated in the close coupling approximation using the R-matrix method. The present calculations are more extensive than previous ones, including all transitions among the 12 lowest LS terms and the corresponding 28 fine-structure levels in the collisional-radiative model for S II. While the present rate coefficients for electron impact excitation are within 10-30 percent of the previous values for the low-lying optical transitions employed as density diagnostics of H II regions and nebulae, the excitation rates for the UV transitions 4S super 0 sub 3/2 - 4Psub 1/2,3/2,5/2 differ significantly from earlier calculations, by up to factor of 2. We describe temperature and density sensitive flux ratios for a number of UV lines. The present UV results are likely to be of interest in a more accurate interpretation of S II emission from the Io plasma torus in the magnetosphere of Jupiter, as well as other UV sources observed from the IUE, ASTRO 1, and the HST.

Cai, Wei↗
DOE OSTI2014

Cellular morphology of organic-inorganic hybrid foams based on alkali alumino-silicate matrix

Organic-inorganic hybrid foams based on an alkali alumino-silicate matrix were prepared by using different foaming methods. Initially, the synthesis of an inorganic matrix by using aluminosilicate particles, activated through a sodium silicate solution, was performed at room temperature. Subsequently the viscous paste was foamed by using three different methods. In the first method, gaseous hydrogen produced by the oxidization of Si powder in an alkaline media, was used as blowing agent to generate gas bubbles in the paste. In the second method, the porous structure was generated by mixing the paste with a “meringue” type of foam previously prepared by whipping, under vigorous stirring, a water solution containing vegetal proteins as surfactants. In the third method, a combination of these two methods was employed. The foamed systems were consolidated for 24 hours at 40°C and then characterized by FTIR, X-Ray diffraction, scanning electron microscopy (SEM) and compression tests. Low density foams (∼500 Kg/m{sup 3}) with good cellular structure and mechanical properties were obtained by combining the “meringue” approach with the use of the chemical blowing agent based on Si.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Praseodymium in the formal +5 oxidation state

Praseodymium in the +5 oxidation state is a long-sought connection between lanthanide, early-transition and actinide metal redox chemistries. Unique among the lanthanide series, evidence for molecular pentavalent praseodymium species has been observed in the gas phase and noble gas matrix isolation conditions. Here we report the low-temperature synthesis and characterization of a molecular praseodymium complex in the formal +5 oxidation state, [Pr 5+ (NP t Bu 3 ) 4 ][X − ] (where t Bu = tert -butyl and X − = tetrakis(pentafluorophenyl)borate or hexafluorophosphate). Single-crystal X-ray diffraction, solution-state spectroscopic, solution magnetometric, density functional theory and multireference wavefunction-based methods indicate a highly multiconfigurational singlet ground state. Finally, an inverted ligand field drives this unique electronic structure, which establishes a critical link in understanding the bonding of high-valent metal complexes across the periodic table.

chemical bonding↗
DOE OSTI2023

Quasi-Fermi liquid behavior in a one-dimensional system of interacting spinless fermions

We present numerical evidence for a paradigm in one-dimensional interacting fermion systems, whose phenomenology has traits of both Luttinger liquids and Fermi liquids. This state, dubbed a quasi-Fermi liquid, possesses a discontinuity in its fermion occupation number at the Fermi momentum. The excitation spectrum presents particlelike quasiparticles and absence of holelike quasiparticles, giving rise instead to edge singularities. Such a state is realized in a one-dimensional spinless fermion lattice Hamiltonian by fine-tuning the interactions to a regime where they become irrelevant in the renormalization group sense. We show, using uniform infinite matrix products states and finite-entanglement scaling analysis, that the system ground state is characterized by a Luttinger parameter K = 1 and a discontinuous jump in the fermion occupation number. We support the characterization with calculations of the spectral function that show a particle-hole asymmetry reflected in the existence of well-defined Landau quasiparticles above the Fermi level and edge singularities without the associated quasiparticles below. Furthermore, these results indicate that the quasi-Fermi liquid paradigm can be realized beyond the low-energy perturbative realm.

1-dimensional systems↗
DOE OSTI2023

Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 5 and Phase 6

This report summarizes the data collected on two test matrices of low-activity waste (LAW) glass compositions intended to expand the composition-property database: Low-Activity Waste (LAW) Phase 5: Expansion of LAW Glass Composition Boundaries and LAW Phase 6: High PCT and VHT Response Glass Matrix. Both matrix glass compositions were statistically designed to expand the LAW glass composition region. The analyses performed on these glasses include chemical composition (for target compositional verification), density, viscosity, electrical conductivity, crystal fraction, container centerline cooling with crystal identification, the product consistency test (PCT) response, the vapor hydration test (VHT) response, and sulfur solubility. Because of the slightly different scope of the two matrices, not all methods were applied to both matrices. Specifically, the following measurements were taken only on the LAW Phase 5: Expansion of LAW Glass Composition Boundaries glasses: crystal fraction as a function of temperature, density (ρ), viscosity (η), and electrical conductivity (EC, e). Combined, these data contribute a significant amount, 51 glasses, to the database for high LAW loaded enhanced waste glasses. Most of these data are focused near the boundaries of acceptable PCT and VHT responses, where prediction uncertainties are most impactful.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1977

Landsat-D thematic mapper simulation using aircraft multispectral scanner data

A simulation of imagery from the upcoming Landsat-D Thematic Mapper was accomplished by using selected channels of aircraft 24-channel multispectral scanner data. The purpose was to simulate Thematic Mapper 30-meter resolution imagery, to compare its spectral quality with the original aircraft MSS data, and to determine changes in thematic classification accuracy for the simulated imagery. The original resolution of approximately 7.5 meters IFOV and simulated resolution of 15, 30, and 60 meters were used to indicate the trend of spectral quality and classification accuracy. The study was based in a 6.5 square kilometer area of urban Los Angeles having a diversity of land use. The original imagery was reduced in resolution by two related methods: pixel matrix averaging, and matrix smoothing with a unity box filter, followed by matrix averaging. Thematic land use classification using training sites and a Bayesian maximum-likelihood algorithm was performed at three levels of standard deviation - 1.0, 2.0, and 3.0 sigma. Plots of relative standard deviation showed that for larger training sites with a normal distribution of data, as the resolution decreased, the distribution range of density values decreased. Also, the classification accuracies for three levels of standard deviation increased as resolution decreased. However, the indication is that a point of diminishing returns had been reached, and 30 meters IFOV should be the best for multispectral classification of urban scenes.

Clark, J.↗
NASA NTRS1983

Cobalt ion-containing epoxies

Varying concentrations of an organometallic cobalt complex were added to an epoxy system currently used by the aerospace industry as a composite matrix resin. Methods for combining cobalt (III) acetylacetonate with a tetraglycidyl 4,4 prime - diaminodiphenylmethane-based epoxy were investigated. The effects of increasing cobalt ion concentration on the epoxy cure were demonstrated by epoxy gel times and differential scanning calorimetry cure exotherms. Analysis on cured cobalt-containing epoxy castings included determination of glass transition temperatures by thermomechanical analysis, thermooxidative stabilities by thermogravimetric analysis, and densities in a density gradient column. Flexural strength and stiffness were also measured on the neat resin castings.

Stoakley, D. M.↗
NASA NTRS1989

Kaon-nucleus scattering

The derivations of the Lippmann-Schwinger equation and Watson multiple scattering are given. A simple optical potential is found to be the first term of that series. The number density distribution models of the nucleus, harmonic well, and Woods-Saxon are used without t-matrix taken from the scattering experiments. The parameterized two-body inputs, which are kaon-nucleon total cross sections, elastic slope parameters, and the ratio of the real to the imaginary part of the forward elastic scattering amplitude, are presented. The eikonal approximation was chosen as our solution method to estimate the total and absorptive cross sections for the kaon-nucleus scattering.

Hong, Byungsik↗
NASA NTRS1989

Global properties of pseudospectral methods

The present application of polynomial interpolation methods to function-approximation and numerical solutions for hyperbolic and elliptic PDEs allows the explicit construction of the derivative matrix for a general sequence of collocation points. An evaluation of the effect of several factors on the performance of these methods indicates an inability to interpret global methods in terms of local ones; the accuracy of the approximation will differ when the function's large gradients occur near the center of the region or near the boundary, irrespective of the boundary vicinity's collocation-point density.

Solomonoff, A.↗
DOE OSTI2022

TTDFT: A GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses a localized Tucker tensor basis computed from an additive separable approximation to the Kohn-Sham Hamiltonian. The discrete Kohn-Sham problem is solved using Chebyshev filtered subspace iteration method that relies on matrix-matrix multiplications of a sparse symmetric Hamiltonian matrix and a dense wavefunction matrix, expressed in the localized Tucker tensor basis. These matrix-matrix multiplication operations, which constitute the most computationally intensive step of the solution procedure, are GPU accelerated providing ~8-fold GPU-CPU speedup for these operations on the largest systems studied. In conclusion, the computational performance of the TTDFT code is presented using benchmark studies on aluminum nano-particles and silicon quantum dots with system sizes ranging up to ~7,000 atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Diffusion-Model-Assisted Supervised Learning of Generative Models for Density Estimation

Here, we present a supervised learning framework of training generative models for density estimation. Generative models, including generative adversarial networks (GANs), normalizing flows, and variational auto-encoders (VAEs), are usually considered as unsupervised learning models, because labeled data are usually unavailable for training. Despite the success of the generative models, there are several issues with the unsupervised training, e.g., requirement of reversible architectures, vanishing gradients, and training instability. To enable supervised learning in generative models, we utilize the score-based diffusion model to generate labeled data. Unlike existing diffusion models that train neural networks to learn the score function, we develop a training-free score estimation method. This approach uses mini-batch-based Monte Carlo estimators to directly approximate the score function at any spatial-temporal location in solving an ordinary differential equation (ODE), corresponding to the reverse-time stochastic differential equation (SDE). This approach can offer both high accuracy and substantial time savings in neural network training. Once the labeled data are generated, we can train a simple, fully connected neural network to learn the generative model in the supervised manner. Compared with existing normalizing flow models, our method does not require the use of reversible neural networks and avoids the computation of the Jacobian matrix. Compared with existing diffusion models, our method does not need to solve the reverse-time SDE to generate new samples. As a result, the sampling efficiency is significantly improved. We demonstrate the performance of our method by applying it to a set of 2D datasets as well as real data from the University of California Irvine (UCI) repository.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Parallelized Kalman-Filter-Based Reconstruction of Particle Tracks on Many-Core Architectures

Faced with physical and energy density limitations on clock speed, contemporary microprocessor designers have increasingly turned to on-chip parallelism for performance gains. Algorithms should accordingly be designed with ample amounts of fine-grained parallelism if they are to realize the full performance of the hardware. This requirement can be challenging for algorithms that are naturally expressed as a sequence of small-matrix operations, such as the Kalman filter methods widely in use in high-energy physics experiments. In the High-Luminosity Large Hadron Collider (HL-LHC), for example, one of the dominant computational problems is expected to be finding and fitting charged-particle tracks during event reconstruction; today, the most common track-finding methods are those based on the Kalman filter. Experience at the LHC, both in the trigger and offline, has shown that these methods are robust and provide high physics performance. Previously we reported the significant parallel speedups that resulted from our efforts to adapt Kalman-filter-based tracking to many-core architectures such as Intel Xeon Phi. Here we report on how effectively those techniques can be applied to more realistic detector configurations and event complexity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Classical and quantum computing of shear viscosity for ( 2 + 1 ) D SU(2) gauge theory

We perform a nonperturbative calculation of the shear viscosity for ( 2 + 1 )-dimensional SU(2) gauge theory by using the lattice Hamiltonian formulation. The retarded Green’s function of the stress-energy tensor is calculated from real time evolution via exact diagonalization of the lattice Hamiltonian with a local Hilbert space truncation, and the shear viscosity is obtained via the Kubo formula. When taking the continuum limit, we account for the renormalization group flow of the coupling but no additional operator renormalization. We find the ratio of the shear viscosity and the entropy density η s is consistent with a well-known holographic result 1 4 π at several temperatures on a 4 × 4 honeycomb lattice with the local electric representation truncated at j max = 1 2 . We also find the ratio of the spectral function and frequency ρ x y ( ω ) ω exhibits a peak structure when the frequency is small. Both the exact diagonalization method and simple matrix product state classical simulation method beyond j max = 1 2 on bigger lattices require exponentially growing resources. So we develop a quantum computing method to calculate the retarded Green’s function and analyze various systematics of the calculation including j max truncation and finite size effects, Trotter errors and the thermal state preparation efficiency. Our thermal state preparation method still requires resources that grow exponentially with the lattice size, but with a very small prefactor at high temperature. We test our quantum circuit on both the Quantinuum emulator and the IBM simulator for a small lattice and obtain results consistent with the classical computing ones. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Neutrino oscillations in matter using the adjugate of the Hamiltonian

We revisit neutrino oscillations in constant matter density for a number of different scenarios: three flavors with the standard Wolfenstein matter potential, four flavors with standard matter potential and three flavors with non-standard matter potentials. To calculate the oscillation probabilities for these scenarios one must determine the eigenvalues and eigenvectors of the Hamiltonians. We use a method for calculating the eigenvalues that is well known, determination of the zeros of determinant of matrix (λI - H), where H is the Hamiltonian, I the identity matrix and λ is a scalar. To calculate the associated eigenvectors we use a method that is little known in the particle physics community, the calculation of the adjugate (transpose of the cofactor matrix) of the same matrix, (λI - H). This method can be applied to any Hamiltonian, but provides a very simple way to determine the eigenvectors for neutrino oscillation in matter, independent of the complexity of the matter potential. This method can be trivially automated using the Faddeev–LeVerrier algorithm for numerical calculations. For the above scenarios we derive a number of quantities that are invariant of the matter potential, many are new such as the generalization of the Naumov–Harrison–Scott identity for four or more flavors of neutrinos. We also show how these matter potential independent quantities become matter potential dependent when off-diagonal non-standard matter effects are included.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Method for estimating the density of high-level nuclear waste glass

A database of over 1100 silicate glass compositions and densities was compiled and used to evaluate the efficacy of an algorithm for estimating the density of silicate glass compositions. We sought to develop a parsimonious algorithm based on the additivity of partial molar volumes of individual oxide components weighted by their mole fraction in a glass composition. Bound molar volumes were used for oxides in which the density of the oxide bound in a glass matrix was previously determined. The bound molar volumes were known for oxides covering 97.5 mole percent of the database compositional space. The measured glass densities were plotted against the estimated glass densities and a linear regression yielded an R 2 adj. = 0.95 and a slope and intercept of approximately one and zero, respectively. This regression suggests that glass densities estimated by the algorithm, within analysis uncertainty, are equal to the measured densities of the glasses. In addition to the development of the density estimation, we corroborated many of the referenced bound molar volume data used in the parameterization of the estimation algorithm via linear regression of the individual partial molar volumes versus the inverse measured densities (specific volumes) of the glasses in the database.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Linear-Response Time-Dependent Embedded Mean-Field Theory

We present a time-dependent (TD) linear-response description of excited electronic states within the framework of embedded mean-field theory (EMFT). TD-EMFT allows for subsystems to be described at different mean-field levels of theory, enabling straightforward treatment of excited states and transition properties. We provide benchmark demonstrations of TD-EMFT for both local and nonlocal excitations in organic molecules, as well as applications to chlorophyll a, solvatochromic shifts of a dye in solution, and sulfur K-edge X-ray absorption spectroscopy (XAS). It is found that mixed-basis implementations of TD-EMFT lead to substantial errors in terms of transition properties; however, as previously found for ground-state EMFT, these errors are largely eliminated with the use of Fock-matrix corrections. These results indicate that TD-EMFT is a promising method for the efficient, multilevel description of excited-state electronic structure and dynamics in complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Simulation of Electron and Hole States in Si Nanocrystals in a SiO{sub 2} Matrix: Choice of Parameters of the Empirical Tight-Binding Method

The problem of the optimal choice of parameters of the empirical tight-binding method to simulate the quantum-confined levels of Si nanocrystals embedded into an amorphous SiO{sub 2} matrix is studied. To account for tunneling from nanocrystals to SiO{sub 2}, the amorphous matrix is considered as a virtual crystal with a band structure similar to that of SiO{sub 2} β-cristobalite and with a lattice constant matched to the lattice constant of bulk Si. The electron density distributions in k space for electrons and holes quantum-confined in a Si nanocrystal in SiO{sub 2} are calculated in a wide energy region, which provides a means to see clearly the possibility of the existence of efficient direct optical transitions for hot electrons at the upper quantum-confined levels.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Bayesian Abel Inversion in Quantitative X-Ray Radiography

A common image formation process in high-energy X-ray radiography is to have a pulsed power source that emits X-rays through a scene, a scintillator that absorbs X-rays and uoresces in the visible spectrum in response to the absorbed photons, and a CCD camera that images the visible light emitted from the scintillator. The intensity image is related to areal density, and, for an object that is radially symmetric about a central axis, the Abel transform then gives the object's volumetric density. Two of the primary drawbacks to classical variational methods for Abel inversion are their sensitivity to the type and scale of regularization chosen and the lack of natural methods for quantifying the uncertainties associated with the reconstructions. In this work we cast the Abel inversion problem within a statistical framework in order to compute volumetric object densities from X-ray radiographs and to quantify uncertainties in the reconstruction. A hierarchical Bayesian model is developed with a likelihood based on a Gaussian noise model and with priors placed on the unknown density pro le, the data precision matrix, and two scale parameters. This allows the data to drive the localization of features in the reconstruction and results in a joint posterior distribution for the unknown density pro le, the prior parameters, and the spatial structure of the precision matrix. Results of the density reconstructions and pointwise uncertainty estimates are presented for both synthetic signals and real data from a U.S. Department of Energy X-ray imaging facility.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗